2-[5-(2-chloro-4-fluorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(2,3-dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[10-(3,4-dichlorophenyl)sulfanyl-1-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid;2-[5-(4-methylphenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[4-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-(4-methylsulfonyl-5-naphthalen-2-ylsulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl)acetic acid

C126H117Cl5F4N12O22S12 — CID 158588780

About 2-[5-(2-chloro-4-fluorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(2,3-dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[10-(3,4-dichlorophenyl)sulfanyl-1-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid;2-[5-(4-methylphenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[4-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-(4-methylsulfonyl-5-naphthalen-2-ylsulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl)acetic acid

2-[5-(2-chloro-4-fluorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(2,3-dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[10-(3,4-dichlorophenyl)sulfanyl-1-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid;2-[5-(4-methylphenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[4-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-(4-methylsulfonyl-5-naphthalen-2-ylsulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl)acetic acid (PubChem CID 158588780) has the molecular formula C126H117Cl5F4N12O22S12 and a molecular weight of 2789.44 g/mol. Its IUPAC name is 2-[5-(2-chloro-4-fluorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(2,3-dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[10-(3,4-dichlorophenyl)sulfanyl-1-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid;2-[5-(4-methylphenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[4-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-(4-methylsulfonyl-5-naphthalen-2-ylsulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl)acetic acid.

Molecular Properties

• Compound Name: 2-[5-(2-chloro-4-fluorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(2,3-dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[10-(3,4-dichlorophenyl)sulfanyl-1-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid;2-[5-(4-methylphenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[4-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-(4-methylsulfonyl-5-naphthalen-2-ylsulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl)acetic acid
• PubChem CID: 158588780
• Molecular Formula: C126H117Cl5F4N12O22S12
• Molecular Weight: 2789.44 g/mol
• Exact Mass: 2784.34
• IUPAC Name: 2-[5-(2-chloro-4-fluorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(2,3-dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[10-(3,4-dichlorophenyl)sulfanyl-1-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid;2-[5-(4-methylphenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[4-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-(4-methylsulfonyl-5-naphthalen-2-ylsulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl)acetic acid
• SMILES: CS(=O)(=O)c1ccnc2c1c(Sc1ccc(F)cc1Cl)c1n2CCCC1CC(=O)O.CS(=O)(=O)c1ccnc2c1c(Sc1ccc3ccccc3c1)c1n2CCCC1CC(=O)O.CS(=O)(=O)c1ccnc2c1c(Sc1cccc(Cl)c1Cl)c1n2CCCC1CC(=O)O.CS(=O)(=O)c1nccc2c1c(Sc1ccc(Cl)c(Cl)c1)c1n2CCCC1CC(=O)O.CSc1ccnc2c1c(Sc1ccc(C(F)(F)F)cc1)c1n2CCCC1CC(=O)O.Cc1ccc(Sc2c3n(c4nccc(S(C)(=O)=O)c24)CCCC3CC(=O)O)cc1
• InChI: InChI=1S/C24H22N2O4S2.C21H19F3N2O2S2.C21H22N2O4S2.2C20H18Cl2N2O4S2.C20H18ClFN2O4S2/c1-32(29,30)19-10-11-25-24-21(19)23(22-17(14-20(27)28)7-4-12-26(22)24)31-18-9-8-15-5-2-3-6-16(15)13-18;1-29-15-8-9-25-20-17(15)19(18-12(11-16(27)28)3-2-10-26(18)20)30-14-6-4-13(5-7-14)21(22,23)24;1-13-5-7-15(8-6-13)28-20-18-16(29(2,26)27)9-10-22-21(18)23-11-3-4-14(19(20)23)12-17(24)25;1-30(27,28)14-7-8-23-20-16(14)19(29-13-6-2-5-12(21)17(13)22)18-11(10-15(25)26)4-3-9-24(18)20;1-30(27,28)20-17-15(6-7-23-20)24-8-2-3-11(9-16(25)26)18(24)19(17)29-12-4-5-13(21)14(22)10-12;1-30(27,28)15-6-7-23-20-17(15)19(29-14-5-4-12(22)10-13(14)21)18-11(9-16(25)26)3-2-8-24(18)20/h2-3,5-6,8-11,13,17H,4,7,12,14H2,1H3,(H,27,28);4-9,12H,2-3,10-11H2,1H3,(H,27,28);5-10,14H,3-4,11-12H2,1-2H3,(H,24,25);2,5-8,11H,3-4,9-10H2,1H3,(H,25,26);2*4-7,10-11H,2-3,8-9H2,1H3,(H,25,26)
• InChIKey: HUECFLOGNQAWHX-UHFFFAOYSA-N
• XLogP: 30.86
• TPSA: 501.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 35
• Rotatable Bonds: 30
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2789.44
LogP ≤ 5	30.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-chloro-4-fluorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(2,3-dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[10-(3,4-dichlorophenyl)sulfanyl-1-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid;2-[5-(4-methylphenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[4-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-(4-methylsulfonyl-5-naphthalen-2-ylsulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl)acetic acid?

The IUPAC name of 2-[5-(2-chloro-4-fluorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(2,3-dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[10-(3,4-dichlorophenyl)sulfanyl-1-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid;2-[5-(4-methylphenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[4-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-(4-methylsulfonyl-5-naphthalen-2-ylsulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl)acetic acid (CID 158588780) is 2-[5-(2-chloro-4-fluorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(2,3-dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[10-(3,4-dichlorophenyl)sulfanyl-1-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid;2-[5-(4-methylphenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[4-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-(4-methylsulfonyl-5-naphthalen-2-ylsulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl)acetic acid.

What is the SMILES notation for 2-[5-(2-chloro-4-fluorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(2,3-dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[10-(3,4-dichlorophenyl)sulfanyl-1-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid;2-[5-(4-methylphenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[4-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-(4-methylsulfonyl-5-naphthalen-2-ylsulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl)acetic acid?

The canonical SMILES for 2-[5-(2-chloro-4-fluorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(2,3-dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[10-(3,4-dichlorophenyl)sulfanyl-1-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid;2-[5-(4-methylphenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[4-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-(4-methylsulfonyl-5-naphthalen-2-ylsulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl)acetic acid is CS(=O)(=O)c1ccnc2c1c(Sc1ccc(F)cc1Cl)c1n2CCCC1CC(=O)O.CS(=O)(=O)c1ccnc2c1c(Sc1ccc3ccccc3c1)c1n2CCCC1CC(=O)O.CS(=O)(=O)c1ccnc2c1c(Sc1cccc(Cl)c1Cl)c1n2CCCC1CC(=O)O.CS(=O)(=O)c1nccc2c1c(Sc1ccc(Cl)c(Cl)c1)c1n2CCCC1CC(=O)O.CSc1ccnc2c1c(Sc1ccc(C(F)(F)F)cc1)c1n2CCCC1CC(=O)O.Cc1ccc(Sc2c3n(c4nccc(S(C)(=O)=O)c24)CCCC3CC(=O)O)cc1.

What is the InChIKey of 2-[5-(2-chloro-4-fluorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(2,3-dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[10-(3,4-dichlorophenyl)sulfanyl-1-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid;2-[5-(4-methylphenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[4-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-(4-methylsulfonyl-5-naphthalen-2-ylsulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl)acetic acid?

The InChIKey is HUECFLOGNQAWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4S2.C21H19F3N2O2S2.C21H22N2O4S2.2C20H18Cl2N2O4S2.C20H18ClFN2O4S2/c1-32(29,30)19-10-11-25-24-21(19)23(22-17(14-20(27)28)7-4-12-26(22)24)31-18-9-8-15-5-2-3-6-16(15)13-18;1-29-15-8-9-25-20-17(15)19(18-12(11-16(27)28)3-2-10-26(18)20)30-14-6-4-13(5-7-14)21(22,23)24;1-13-5-7-15(8-6-13)28-20-18-16(29(2,26)27)9-10-22-21(18)23-11-3-4-14(19(20)23)12-17(24)25;1-30(27,28)14-7-8-23-20-16(14)19(29-13-6-2-5-12(21)17(13)22)18-11(10-15(25)26)4-3-9-24(18)20;1-30(27,28)20-17-15(6-7-23-20)24-8-2-3-11(9-16(25)26)18(24)19(17)29-12-4-5-13(21)14(22)10-12;1-30(27,28)15-6-7-23-20-17(15)19(29-14-5-4-12(22)10-13(14)21)18-11(9-16(25)26)3-2-8-24(18)20/h2-3,5-6,8-11,13,17H,4,7,12,14H2,1H3,(H,27,28);4-9,12H,2-3,10-11H2,1H3,(H,27,28);5-10,14H,3-4,11-12H2,1-2H3,(H,24,25);2,5-8,11H,3-4,9-10H2,1H3,(H,25,26);2*4-7,10-11H,2-3,8-9H2,1H3,(H,25,26).

What are the key properties of 2-[5-(2-chloro-4-fluorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(2,3-dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[10-(3,4-dichlorophenyl)sulfanyl-1-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid;2-[5-(4-methylphenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[4-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-(4-methylsulfonyl-5-naphthalen-2-ylsulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl)acetic acid?

2-[5-(2-chloro-4-fluorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(2,3-dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[10-(3,4-dichlorophenyl)sulfanyl-1-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid;2-[5-(4-methylphenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[4-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-(4-methylsulfonyl-5-naphthalen-2-ylsulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl)acetic acid has a molecular weight of 2789.44 g/mol, XLogP of 30.86, 30 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(2-chloro-4-fluorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(2,3-dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[10-(3,4-dichlorophenyl)sulfanyl-1-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid;2-[5-(4-methylphenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[4-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-(4-methylsulfonyl-5-naphthalen-2-ylsulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl)acetic acid is sourced from PubChem (CID 158588780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).